[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C86H71N4OSi+ — CID 171426829

About [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171426829) has the molecular formula C86H71N4OSi+ and a molecular weight of 1236.82 g/mol. Its IUPAC name is [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171426829
• Molecular Formula: C86H71N4OSi+
• Molecular Weight: 1236.82 g/mol
• Exact Mass: 1235.74
• IUPAC Name: [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc(C(C)(C)C)c3-[n+]3cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c([2H])c([Si](c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C86H71N4OSi/c1-85(2,3)67-49-50-87-83(56-67)90-79-44-23-22-41-76(79)77-47-46-70(58-81(77)90)91-69-33-25-32-68(57-69)88-59-89(84-75(42-26-43-78(84)86(4,5)6)66-52-64(60-27-12-7-13-28-60)51-65(53-66)61-29-14-8-15-30-61)80-48-45-63(55-82(80)88)62-31-24-40-74(54-62)92(71-34-16-9-17-35-71,72-36-18-10-19-37-72)73-38-20-11-21-39-73/h7-59H,1-6H3/q+1/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,24D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D,40D,51D,52D,53D,54D
• InChIKey: QHJRIVJDJBRQEZ-OVYXEGPOSA-N
• XLogP: 18.83
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.82
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426829) is [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc(C(C)(C)C)c3-[n+]3cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c([2H])c([Si](c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is QHJRIVJDJBRQEZ-OVYXEGPOSA-N. The full InChI is InChI=1S/C86H71N4OSi/c1-85(2,3)67-49-50-87-83(56-67)90-79-44-23-22-41-76(79)77-47-46-70(58-81(77)90)91-69-33-25-32-68(57-69)88-59-89(84-75(42-26-43-78(84)86(4,5)6)66-52-64(60-27-12-7-13-28-60)51-65(53-66)61-29-14-8-15-30-61)80-48-45-63(55-82(80)88)62-31-24-40-74(54-62)92(71-34-16-9-17-35-71,72-36-18-10-19-37-72)73-38-20-11-21-39-73/h7-59H,1-6H3/q+1/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,24D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D,40D,51D,52D,53D,54D.

What are the key properties of [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1236.82 g/mol, XLogP of 18.83, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171426829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).